5-(chloromethyl)-2-ethoxy-1,3-thiazole

• ChemBase ID: 59504
• Molecular Formular: C6H8ClNOS
• Molecular Mass: 177.65182
• Monoisotopic Mass: 177.00151256
• SMILES: c1(ncc(s1)CCl)OCC
• Canonical SMILES: CCOc1ncc(s1)CCl
• InChI: InChI=1S/C6H8ClNOS/c1-2-9-6-8-4-5(3-7)10-6/h4H,2-3H2,1H3
• InChIKey: KNYAYSXEFVSKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-ethoxy-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-2-ethoxy-1,3-thiazole
• Synonyms: 5-(Chloromethyl)-2-ethoxy-1,3-thiazole

Database IDs

• MDL Number: MFCD09693785
• PubChem SID: 162064267
• PubChem CID: 16494825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2351053
• LogD (pH = 7.4): 2.2351067
• Log P: 2.2351067
• Molar Refractivity: 41.6025 cm^3
• Polarizability: 16.239208 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false